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Quasiclassical trajectory and statistical quantum calculations for the C + OH → CO + H reaction on the first excited 12A″ potential energy surface

AuthorsJorfi, Mohamed; González-Lezana, Tomás ; Zanchet, Alexandre ; Honvault, Pascal; Bussery-Honvault, Béatrice
Issue Date7-Feb-2013
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 117: 1872- 1879 (2013)
AbstractWe report quasiclassical trajectory dynamical calculations for the C( 3P) + OH(X2Π) → CO(a3Π) + H( 2S) using a recently developed ab initio potential energy surface for the first electronic state of HCO of 12A″ symmetry. The dependence of integral cross sections on the collision energy was determined. Product energy and angular distributions have also been calculated. Integral cross sections show no energy threshold and decrease as the collision energy increases. The comparison with results obtained from a statistical quantum method seems to confirm that the reaction is mainly dominated by an indirect mechanism in which a long-lived intermediate complex is involved. © 2013 American Chemical Society.
Identifiersdoi: 10.1021/jp309764g
issn: 1089-5639
Appears in Collections:(CFMAC-IFF) Artículos
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